#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1x44 n SER 2 N 0.00 1.18 -3.89 1.61 3.41 -1.26 -5.00 113.62 109.67 1x44 n SER 2 Ca 0.00 0.00 -0.26 0.00 -0.26 0.00 0.00 58.87 58.35 1x44 n SER 2 Cb 0.00 1.07 -0.05 0.00 -0.26 0.00 0.00 64.21 64.97 1x44 n SER 2 CO 0.00 0.00 0.00 -1.20 -0.16 0.00 0.00 175.04 173.68 1x44 n SER 3 N -2.47 -0.16 0.00 4.04 7.64 -1.26 -4.48 113.62 116.94 1x44 n SER 3 Ca -0.20 -0.96 0.00 0.00 1.01 0.00 0.00 58.87 58.71 1x44 n SER 3 Cb 0.88 -1.19 0.00 0.00 -1.01 0.00 0.00 64.21 62.90 1x44 n SER 3 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1x44 n GLY 4 N -2.10 2.05 2.18 0.23 0.00 -1.26 -4.86 105.19 101.43 1x44 n GLY 4 Ca -0.21 -1.65 -0.30 0.00 0.00 0.00 0.00 46.02 43.86 1x44 n GLY 4 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1x44 n SER 5 N -0.03 6.38 -0.31 1.61 3.41 -1.26 -4.73 113.62 118.68 1x44 n SER 5 Ca 0.00 -3.76 0.16 0.00 -0.26 0.00 0.00 58.87 55.00 1x44 n SER 5 Cb 0.00 -0.81 0.34 0.00 -0.26 0.00 0.00 64.21 63.49 1x44 n SER 5 CO 0.00 0.00 0.00 0.77 -0.16 0.00 0.00 175.04 175.65 1x44 h SER 6 N 1.87 0.28 -4.86 4.04 4.64 -1.90 -3.47 113.55 114.14 1x44 h SER 6 Ca 0.54 0.18 0.00 0.00 -0.47 0.00 0.00 61.79 62.03 1x44 h SER 6 Cb 1.23 0.17 0.00 0.00 -0.31 0.00 0.00 62.40 63.50 1x44 h SER 6 CO 1.29 -0.08 0.00 0.61 -0.87 0.00 0.00 176.83 177.79 1x44 n GLY 7 N -1.34 2.69 3.56 -0.77 0.00 -1.26 -4.84 105.19 103.23 1x44 n GLY 7 Ca 0.24 -2.08 -0.34 0.00 0.00 0.00 0.00 46.02 43.84 1x44 n GLY 7 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1x44 s ILE 8 N -2.05 4.27 -0.11 -0.61 1.01 -1.26 -4.72 121.20 117.73 1x44 s ILE 8 Ca 0.00 -0.22 -0.02 0.00 0.00 0.00 0.00 60.65 60.41 1x44 s ILE 8 Cb 0.00 -2.89 -0.03 0.00 0.01 0.00 0.00 42.46 39.55 1x44 s ILE 8 CO 0.00 0.48 -0.04 -0.04 0.00 0.00 0.00 174.94 175.35 1x44 s MET 9 N 0.32 3.22 -0.71 2.79 -1.94 -1.25 -1.18 119.30 120.55 1x44 s MET 9 Ca -0.01 -0.50 -0.27 0.00 -1.71 0.00 0.00 55.69 53.21 1x44 s MET 9 Cb -0.13 -2.79 0.01 0.00 2.01 0.00 0.00 34.83 33.93 1x44 s MET 9 CO 0.02 0.49 1.48 0.08 -0.01 0.00 0.00 175.02 177.08 1x44 s VAL 10 N -0.31 3.61 0.14 -6.03 1.01 -1.26 -0.67 120.40 116.89 1x44 s VAL 10 Ca 0.05 0.29 -0.14 0.00 0.00 0.00 0.00 61.98 62.19 1x44 s VAL 10 Cb -0.12 -4.60 0.01 0.00 0.00 0.00 0.00 36.38 31.67 1x44 s VAL 10 CO 0.02 -1.55 1.62 0.71 0.00 0.00 0.00 175.10 175.91 1x44 h THR 11 N 6.35 1.25 -3.58 3.92 1.35 -1.52 -3.38 112.91 117.29 1x44 h THR 11 Ca -0.25 -0.93 -0.68 0.00 -0.55 0.00 0.00 66.41 64.00 1x44 h THR 11 Cb 1.08 0.95 -0.37 0.00 -1.73 0.00 0.00 68.15 68.08 1x44 h THR 11 CO 1.26 0.33 -0.62 -0.75 -0.25 0.00 0.00 175.52 175.49 1x44 s LYS 12 N -5.16 1.78 1.12 4.72 2.20 -0.98 -4.96 119.74 118.46 1x44 s LYS 12 Ca -0.13 -1.89 -0.13 0.00 -0.36 0.00 0.00 55.97 53.47 1x44 s LYS 12 Cb 0.11 -3.41 0.26 0.00 -1.51 0.00 0.00 37.83 33.28 1x44 s LYS 12 CO 0.80 -1.02 1.05 -0.65 -0.36 0.00 0.00 175.35 175.17 1x44 s GLN 13 N 0.97 -0.59 0.46 4.03 -1.52 -1.26 -2.66 119.66 119.09 1x44 s GLN 13 Ca 0.10 0.64 -0.20 0.00 -1.95 0.00 0.00 55.36 53.95 1x44 s GLN 13 Cb -0.21 -1.61 -0.10 0.00 -0.22 0.00 0.00 33.01 30.88 1x44 s GLN 13 CO -0.06 -3.45 1.00 -0.51 -0.25 0.00 0.00 175.29 172.02 1x44 s LEU 14 N -6.98 3.88 -0.05 2.90 1.43 -1.26 -4.86 118.68 113.73 1x44 s LEU 14 Ca 0.67 1.80 0.05 0.00 -1.03 0.00 0.00 54.13 55.62 1x44 s LEU 14 Cb -0.22 -4.55 -0.02 0.00 0.03 0.00 0.00 46.19 41.43 1x44 s LEU 14 CO 0.62 -0.59 -0.18 -1.83 0.23 0.00 0.00 176.35 174.60 1x44 s GLU 15 N -3.25 2.53 -0.12 1.70 -1.05 -1.26 -4.78 118.70 112.48 1x44 s GLU 15 Ca 0.64 -0.78 -0.36 0.00 -0.15 0.00 0.00 54.97 54.32 1x44 s GLU 15 Cb -0.13 -2.30 -0.14 0.00 -0.44 0.00 0.00 34.13 31.13 1x44 s GLU 15 CO 0.17 0.52 1.76 -3.47 0.95 0.00 0.00 175.26 175.20 1x44 n ASP 16 N 2.58 2.90 -4.44 0.83 -0.08 -1.26 -4.78 116.55 112.31 1x44 n ASP 16 Ca -0.17 1.03 -0.31 0.00 -1.51 0.00 0.00 54.79 53.83 1x44 n ASP 16 Cb 0.52 -1.28 -0.13 0.00 2.34 0.00 0.00 41.12 42.56 1x44 n ASP 16 CO 0.00 0.00 0.00 -0.89 0.12 0.00 0.00 177.20 176.43 1x44 s THR 17 N 3.28 2.72 -0.23 5.18 2.01 -1.16 -4.99 115.64 122.45 1x44 s THR 17 Ca 0.93 -1.08 0.02 0.00 0.31 0.00 0.00 61.69 61.86 1x44 s THR 17 Cb -0.84 -2.10 0.05 0.00 0.01 0.00 0.00 72.50 69.62 1x44 s THR 17 CO 0.55 0.43 -0.12 -0.89 -0.69 0.00 0.00 174.62 173.90 1x44 s THR 18 N -0.83 1.94 0.37 -0.82 2.01 -1.26 -2.27 115.64 114.78 1x44 s THR 18 Ca 0.13 -1.31 0.08 0.00 0.31 0.00 0.00 61.69 60.90 1x44 s THR 18 Cb -0.10 -2.01 -0.07 0.00 0.01 0.00 0.00 72.50 70.33 1x44 s THR 18 CO 0.03 0.11 -0.04 0.00 -0.69 0.00 0.00 174.62 174.03 1x44 s ALA 19 N 1.24 3.07 0.32 7.40 0.00 -0.70 -5.00 121.76 128.10 1x44 s ALA 19 Ca -0.04 -2.17 0.07 0.00 0.00 0.00 0.00 51.96 49.81 1x44 s ALA 19 Cb -0.18 0.01 -0.02 0.00 0.00 0.00 0.00 23.12 22.93 1x44 s ALA 19 CO -0.07 -0.01 0.40 0.71 0.00 0.00 0.00 175.76 176.79 1x44 s TYR 20 N -2.64 3.07 -0.44 0.00 2.02 -1.26 -1.69 117.35 116.42 1x44 s TYR 20 Ca 0.34 -0.23 -0.27 0.00 -0.37 0.00 0.00 57.07 56.54 1x44 s TYR 20 Cb 0.05 -1.88 -0.07 0.00 -0.40 0.00 0.00 41.96 39.66 1x44 s TYR 20 CO 0.17 0.10 2.38 0.00 -1.57 0.00 0.00 175.55 176.63 1x44 n GLY 22 N 5.97 2.09 3.62 0.00 0.00 0.08 -4.93 105.19 112.03 1x44 n GLY 22 Ca 0.36 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 46.09 1x44 n GLY 22 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1x44 s GLU 23 N -0.47 0.26 -0.30 1.61 0.41 0.43 -3.99 118.70 116.65 1x44 s GLU 23 Ca 0.00 0.86 -0.12 0.00 -0.41 0.00 0.00 54.97 55.29 1x44 s GLU 23 Cb 0.00 -1.69 -0.04 0.00 -1.78 0.00 0.00 34.13 30.62 1x44 s GLU 23 CO 0.00 -2.93 0.24 0.50 -0.49 0.00 0.00 175.26 172.58 1x44 s ARG 24 N -4.74 3.79 -0.07 1.61 3.52 -1.26 -1.60 118.95 120.20 1x44 s ARG 24 Ca 0.66 -0.39 -0.16 0.00 -0.13 0.00 0.00 55.73 55.71 1x44 s ARG 24 Cb -0.21 -3.72 -0.05 0.00 -1.56 0.00 0.00 34.95 29.41 1x44 s ARG 24 CO 0.60 -0.30 0.41 0.08 -0.81 0.00 0.00 175.30 175.28 1x44 s VAL 25 N 1.80 5.14 -0.25 7.11 1.01 -0.93 -4.95 120.40 129.34 1x44 s VAL 25 Ca 0.08 0.82 -0.02 0.00 0.00 0.00 0.00 61.98 62.86 1x44 s VAL 25 Cb -0.16 -3.73 0.08 0.00 0.00 0.00 0.00 36.38 32.56 1x44 s VAL 25 CO 0.11 0.45 0.07 -1.61 0.00 0.00 0.00 175.10 174.12 1x44 s GLU 26 N -0.17 0.65 -0.34 2.72 2.02 -1.26 -0.20 118.70 122.12 1x44 s GLU 26 Ca 0.23 -0.70 -0.13 0.00 0.02 0.00 0.00 54.97 54.40 1x44 s GLU 26 Cb -0.15 -1.97 -0.01 0.00 0.10 0.00 0.00 34.13 32.10 1x44 s GLU 26 CO 0.10 -0.82 0.24 -0.51 0.02 0.00 0.00 175.26 174.30 1x44 s LEU 27 N 1.78 4.55 0.11 1.80 1.43 -0.74 -4.92 118.68 122.69 1x44 s LEU 27 Ca 0.04 -0.46 0.02 0.00 -1.03 0.00 0.00 54.13 52.70 1x44 s LEU 27 Cb -0.17 -2.13 -0.04 0.00 0.03 0.00 0.00 46.19 43.88 1x44 s LEU 27 CO -0.18 -0.25 0.19 -0.70 0.23 0.00 0.00 176.35 175.64 1x44 s GLU 28 N 1.71 3.23 0.15 1.70 2.12 -1.26 -0.04 118.70 126.31 1x44 s GLU 28 Ca 0.06 -0.61 -0.24 0.00 0.36 0.00 0.00 54.97 54.54 1x44 s GLU 28 Cb -0.17 -2.89 0.07 0.00 0.26 0.00 0.00 34.13 31.40 1x44 s GLU 28 CO 0.10 0.56 0.65 0.00 -0.54 0.00 0.00 175.26 176.03 1x44 s GLU 30 N -3.68 0.96 0.31 0.00 2.02 -1.09 -0.19 118.70 117.04 1x44 s GLU 30 Ca 0.02 -1.07 0.01 0.00 0.02 0.00 0.00 54.97 53.96 1x44 s GLU 30 Cb -0.01 -1.06 -0.00 0.00 0.10 0.00 0.00 34.13 33.15 1x44 s GLU 30 CO -0.11 0.24 0.04 1.33 0.02 0.00 0.00 175.26 176.78 1x44 n VAL 31 N 1.13 0.00 0.08 2.63 0.24 -0.41 -1.60 118.33 120.39 1x44 n VAL 31 Ca -0.20 -1.57 -0.23 0.00 -2.04 0.00 0.00 64.34 60.30 1x44 n VAL 31 Cb 0.54 0.42 -0.15 0.00 -1.47 0.00 0.00 33.84 33.18 1x44 n VAL 31 CO 0.00 0.00 0.00 -1.28 -2.14 0.00 0.00 176.83 173.41 1x44 h SER 32 N 0.91 0.61 -2.62 -1.34 0.87 -1.20 -3.40 113.55 107.37 1x44 h SER 32 Ca -0.25 -0.92 -0.45 0.00 -1.23 0.00 0.00 61.79 58.95 1x44 h SER 32 Cb 0.82 -0.20 0.06 0.00 -0.44 0.00 0.00 62.40 62.64 1x44 h SER 32 CO 0.41 1.64 0.04 -1.61 -0.53 0.00 0.00 176.83 176.77 1x44 s GLU 33 N -2.53 2.29 0.30 2.24 0.41 -1.26 -5.00 118.70 115.16 1x44 s GLU 33 Ca -0.14 -0.78 0.07 0.00 -0.41 0.00 0.00 54.97 53.71 1x44 s GLU 33 Cb 0.04 -2.40 -0.03 0.00 -1.78 0.00 0.00 34.13 29.96 1x44 s GLU 33 CO 0.86 -0.97 0.28 0.34 -0.49 0.00 0.00 175.26 175.28 1x44 s ASP 34 N -4.51 5.47 -1.31 -0.19 -1.08 -1.26 -4.53 116.67 109.25 1x44 s ASP 34 Ca 0.60 -0.36 -0.17 0.00 -0.52 0.00 0.00 52.55 52.10 1x44 s ASP 34 Cb -0.09 -1.18 0.17 0.00 -1.46 0.00 0.00 42.92 40.36 1x44 s ASP 34 CO 0.41 -0.24 0.42 -0.67 0.52 0.00 0.00 175.17 175.60 1x44 n ASP 35 N -1.33 -1.31 -3.52 -0.34 2.03 0.13 -4.86 116.55 107.34 1x44 n ASP 35 Ca -0.04 -0.85 -0.26 0.00 0.52 0.00 0.00 54.79 54.17 1x44 n ASP 35 Cb 0.59 -1.16 0.20 0.00 -0.72 0.00 0.00 41.12 40.03 1x44 n ASP 35 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1x44 n ALA 36 N -3.05 -2.19 -3.65 -1.67 0.00 -1.26 -5.05 120.51 103.63 1x44 n ALA 36 Ca 0.08 -1.45 -0.29 0.00 0.00 0.00 0.00 53.44 51.78 1x44 n ALA 36 Cb 0.33 -0.09 -0.13 0.00 0.00 0.00 0.00 19.45 19.57 1x44 n ALA 36 CO 0.00 0.00 0.00 1.21 0.00 0.00 0.00 177.50 178.71 1x44 s ASN 37 N -4.60 3.49 0.53 0.00 2.47 -1.26 -4.98 114.94 110.59 1x44 s ASN 37 Ca 0.63 -2.51 -0.09 0.00 0.42 0.00 0.00 52.86 51.31 1x44 s ASN 37 Cb -0.04 -0.88 -0.04 0.00 -1.45 0.00 0.00 41.25 38.83 1x44 s ASN 37 CO 0.46 -0.28 0.90 0.68 -3.72 0.00 0.00 177.10 175.14 1x44 s VAL 38 N 0.53 4.78 -0.29 -5.21 -7.23 -1.26 -4.82 120.40 106.90 1x44 s VAL 38 Ca 0.18 0.61 -0.02 0.00 -1.81 0.00 0.00 61.98 60.94 1x44 s VAL 38 Cb -0.24 -3.84 0.05 0.00 0.56 0.00 0.00 36.38 32.91 1x44 s VAL 38 CO 0.01 -0.92 -0.02 -0.54 -0.31 0.00 0.00 175.10 173.32 1x44 s LYS 39 N -4.75 2.49 -0.10 4.82 1.02 0.78 -4.91 119.74 119.10 1x44 s LYS 39 Ca 0.52 -1.22 -0.25 0.00 0.02 0.00 0.00 55.97 55.04 1x44 s LYS 39 Cb -0.11 -3.13 -0.03 0.00 -0.52 0.00 0.00 37.83 34.04 1x44 s LYS 39 CO 0.46 -0.58 0.78 -1.58 -0.92 0.00 0.00 175.35 173.51 1x44 s TRP 40 N 1.26 3.53 -0.02 3.18 0.52 -1.26 -0.06 118.94 126.08 1x44 s TRP 40 Ca -0.05 1.30 0.07 0.00 0.02 0.00 0.00 56.10 57.44 1x44 s TRP 40 Cb -0.19 -2.92 -0.02 0.00 -1.15 0.00 0.00 33.47 29.20 1x44 s TRP 40 CO -0.02 -0.04 -0.22 -0.06 0.02 0.00 0.00 176.95 176.63 1x44 s PHE 41 N 1.31 2.04 -0.51 -1.98 0.40 0.12 -2.08 117.98 117.27 1x44 s PHE 41 Ca 0.39 -0.42 -0.13 0.00 -0.60 0.00 0.00 56.93 56.17 1x44 s PHE 41 Cb -0.18 -1.32 0.13 0.00 0.51 0.00 0.00 43.02 42.16 1x44 s PHE 41 CO 0.17 -0.06 0.44 0.21 0.70 0.00 0.00 175.22 176.68 1x44 s LYS 42 N -0.45 2.77 -1.61 0.44 2.20 0.25 -0.62 119.74 122.71 1x44 s LYS 42 Ca 0.07 -1.75 0.00 0.00 -0.36 0.00 0.00 55.97 53.93 1x44 s LYS 42 Cb -0.09 -4.14 0.00 0.00 -1.51 0.00 0.00 37.83 32.09 1x44 s LYS 42 CO -0.00 -1.27 0.00 0.09 -0.36 0.00 0.00 175.35 173.81 1x44 n ASN 43 N 5.08 -5.05 0.00 1.43 3.02 0.27 -2.10 115.26 117.91 1x44 n ASN 43 Ca -0.11 0.16 0.00 0.00 -0.03 0.00 0.00 54.58 54.61 1x44 n ASN 43 Cb 0.40 -4.11 0.00 0.00 -0.61 0.00 0.00 39.78 35.47 1x44 n ASN 43 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1x44 n GLY 44 N -0.96 1.72 3.80 7.41 0.00 -1.26 -5.03 105.19 110.88 1x44 n GLY 44 Ca -0.19 -0.10 -0.34 0.00 0.00 0.00 0.00 46.02 45.39 1x44 n GLY 44 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1x44 s GLU 45 N 0.00 3.86 -0.07 1.61 -1.05 -0.89 -4.96 118.70 117.20 1x44 s GLU 45 Ca 0.00 1.34 -0.20 0.00 -0.15 0.00 0.00 54.97 55.95 1x44 s GLU 45 Cb 0.00 -2.12 -0.04 0.00 -0.44 0.00 0.00 34.13 31.53 1x44 s GLU 45 CO 0.00 -0.37 0.57 -2.00 0.95 0.00 0.00 175.26 174.41 1x44 s GLU 46 N -3.20 4.35 0.14 -4.83 2.12 -1.26 0.85 118.70 116.87 1x44 s GLU 46 Ca 0.66 0.66 -0.23 0.00 0.36 0.00 0.00 54.97 56.42 1x44 s GLU 46 Cb -0.16 -3.41 -0.08 0.00 0.26 0.00 0.00 34.13 30.75 1x44 s GLU 46 CO 0.19 0.21 0.70 0.42 -0.54 0.00 0.00 175.26 176.24 1x44 s ILE 47 N 0.39 4.52 -0.46 -3.70 1.01 -0.88 -4.89 121.20 117.17 1x44 s ILE 47 Ca 0.31 1.48 0.03 0.00 0.00 0.00 0.00 60.65 62.47 1x44 s ILE 47 Cb -0.17 -4.02 0.13 0.00 0.01 0.00 0.00 42.46 38.41 1x44 s ILE 47 CO 0.15 0.49 0.24 -0.63 0.00 0.00 0.00 174.94 175.18 1x44 s ILE 48 N -1.19 1.81 0.65 2.92 1.09 -1.26 -4.88 121.20 120.35 1x44 s ILE 48 Ca 0.34 -2.78 -0.11 0.00 -1.10 0.00 0.00 60.65 57.00 1x44 s ILE 48 Cb -0.21 -2.27 0.16 0.00 -1.06 0.00 0.00 42.46 39.08 1x44 s ILE 48 CO 0.23 -0.85 0.58 -0.81 -0.10 0.00 0.00 174.94 173.99 1x44 n PRO 49 N 3.44 -2.15 -2.03 2.79 -0.04 -1.26 -4.88 135.00 130.87 1x44 n PRO 49 Ca 0.07 -0.93 0.00 0.00 -0.04 0.00 0.00 63.50 62.60 1x44 n PRO 49 Cb 0.34 -0.87 0.00 0.00 -0.04 0.00 0.00 33.50 32.93 1x44 n PRO 49 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1x44 n GLY 50 N -1.38 -0.25 0.19 0.55 0.00 -1.26 -4.87 105.19 98.17 1x44 n GLY 50 Ca 0.08 -1.57 0.04 0.00 0.00 0.00 0.00 46.02 44.58 1x44 n GLY 50 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1x44 h PRO 51 N 3.90 0.00 -1.61 1.61 0.13 -1.96 -3.22 132.00 130.84 1x44 h PRO 51 Ca 0.00 0.00 -0.61 0.00 -0.87 0.00 0.00 66.00 64.52 1x44 h PRO 51 Cb 0.00 0.00 -0.40 0.00 0.13 0.00 0.00 31.00 30.73 1x44 h PRO 51 CO 0.00 0.38 -0.52 1.63 -0.23 0.00 0.00 178.00 179.26 1x44 n LYS 52 N -3.77 3.36 -4.27 0.86 5.02 -1.26 -5.03 118.16 113.07 1x44 n LYS 52 Ca -0.01 -4.43 -0.16 0.00 -2.02 0.00 0.00 58.31 51.70 1x44 n LYS 52 Cb 0.46 -2.25 -0.10 0.00 -0.02 0.00 0.00 35.03 33.12 1x44 n LYS 52 CO 0.00 0.00 0.00 -1.12 -0.52 0.00 0.00 177.40 175.76 1x44 s SER 53 N -3.26 0.93 -0.21 4.39 0.01 -1.22 -5.08 113.70 109.26 1x44 s SER 53 Ca 0.48 -1.49 -0.03 0.00 1.31 0.00 0.00 55.95 56.22 1x44 s SER 53 Cb 0.40 0.37 -0.20 0.00 0.21 0.00 0.00 66.02 66.80 1x44 s SER 53 CO -0.21 -0.87 -0.03 0.54 0.41 0.00 0.00 173.24 173.08 1x44 n ARG 54 N -0.44 0.68 -2.89 12.44 5.12 -1.26 -4.85 116.66 125.46 1x44 n ARG 54 Ca 0.02 0.21 -0.40 0.00 -1.93 0.00 0.00 57.85 55.76 1x44 n ARG 54 Cb 0.65 -1.59 -0.06 0.00 -1.16 0.00 0.00 32.46 30.30 1x44 n ARG 54 CO 0.00 0.00 0.00 0.71 -1.93 0.00 0.00 177.63 176.41 1x44 s TYR 55 N -2.53 3.92 -0.25 -1.55 1.51 -1.26 -3.57 117.35 113.63 1x44 s TYR 55 Ca -0.31 1.73 -0.02 0.00 -1.01 0.00 0.00 57.07 57.45 1x44 s TYR 55 Cb 0.09 -2.85 0.08 0.00 -0.11 0.00 0.00 41.96 39.16 1x44 s TYR 55 CO 0.65 0.47 0.07 1.03 -1.11 0.00 0.00 175.55 176.66 1x44 s ARG 56 N -1.03 0.58 -0.13 -0.62 0.52 -0.88 -4.01 118.95 113.37 1x44 s ARG 56 Ca 0.38 -0.65 -0.27 0.00 -0.52 0.00 0.00 55.73 54.68 1x44 s ARG 56 Cb -0.24 -1.90 -0.02 0.00 0.52 0.00 0.00 34.95 33.32 1x44 s ARG 56 CO 0.28 -0.82 0.88 0.42 0.02 0.00 0.00 175.30 176.08 1x44 s ILE 57 N 1.83 4.86 -0.05 1.52 1.01 -1.26 -2.85 121.20 126.26 1x44 s ILE 57 Ca 0.04 1.77 0.04 0.00 0.00 0.00 0.00 60.65 62.51 1x44 s ILE 57 Cb -0.17 -4.19 -0.00 0.00 0.01 0.00 0.00 42.46 38.10 1x44 s ILE 57 CO -0.19 0.04 -0.19 -0.60 0.00 0.00 0.00 174.94 174.00 1x44 s ARG 58 N 1.96 2.05 -0.35 2.79 3.52 -1.11 -5.02 118.95 122.79 1x44 s ARG 58 Ca 0.42 -0.68 -0.09 0.00 -0.13 0.00 0.00 55.73 55.25 1x44 s ARG 58 Cb -0.17 -1.73 0.03 0.00 -1.56 0.00 0.00 34.95 31.51 1x44 s ARG 58 CO 0.15 0.25 0.16 0.08 -0.81 0.00 0.00 175.30 175.14 1x44 s VAL 59 N 0.07 4.30 -0.52 7.11 1.01 -1.26 -0.91 120.40 130.20 1x44 s VAL 59 Ca -0.06 -0.90 -0.08 0.00 0.00 0.00 0.00 61.98 60.93 1x44 s VAL 59 Cb -0.13 -3.39 0.13 0.00 0.00 0.00 0.00 36.38 33.00 1x44 s VAL 59 CO 0.03 -0.18 0.39 -0.70 0.00 0.00 0.00 175.10 174.64 1x44 s GLU 60 N 1.51 2.57 4.83 2.72 -6.30 0.15 -4.97 118.70 119.21 1x44 s GLU 60 Ca 0.01 -1.94 0.00 0.00 -2.50 0.00 0.00 54.97 50.54 1x44 s GLU 60 Cb -0.19 -3.93 0.00 0.00 0.00 0.00 0.00 34.13 30.01 1x44 s GLU 60 CO 0.05 -1.20 0.00 0.41 0.02 0.00 0.00 175.26 174.55 1x44 n GLY 61 N 4.62 0.71 0.52 -1.50 0.00 -1.26 -0.31 105.19 107.97 1x44 n GLY 61 Ca -0.04 0.55 0.05 0.00 0.00 0.00 0.00 46.02 46.58 1x44 n GLY 61 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1x44 n LYS 62 N 0.00 2.36 -4.51 1.61 5.02 -1.26 0.19 118.16 121.56 1x44 n LYS 62 Ca 0.00 -1.79 -0.22 0.00 -2.02 0.00 0.00 58.31 54.28 1x44 n LYS 62 Cb 0.00 -1.22 -0.15 0.00 -0.02 0.00 0.00 35.03 33.63 1x44 n LYS 62 CO 0.00 0.00 0.00 -1.59 -0.52 0.00 0.00 177.40 175.29 1x44 s LYS 63 N -0.96 1.13 0.31 1.97 -2.85 0.58 -1.29 119.74 118.63 1x44 s LYS 63 Ca 0.18 -0.39 0.07 0.00 -1.00 0.00 0.00 55.97 54.83 1x44 s LYS 63 Cb 0.10 -1.05 -0.02 0.00 -2.06 0.00 0.00 37.83 34.80 1x44 s LYS 63 CO 0.13 0.17 0.35 -1.01 0.10 0.00 0.00 175.35 175.09 1x44 s HIS 64 N 0.06 3.07 -0.21 1.78 3.76 0.74 0.34 115.29 124.83 1x44 s HIS 64 Ca -0.02 -0.21 -0.04 0.00 -0.15 0.00 0.00 55.06 54.64 1x44 s HIS 64 Cb -0.08 -1.78 0.09 0.00 1.11 0.00 0.00 32.58 31.91 1x44 s HIS 64 CO 0.01 0.19 0.19 0.42 -0.85 0.00 0.00 174.74 174.70 1x44 s ILE 65 N -2.20 -0.26 -0.68 0.60 1.09 -0.09 -1.32 121.20 118.34 1x44 s ILE 65 Ca 0.40 -0.20 -0.22 0.00 -1.10 0.00 0.00 60.65 59.54 1x44 s ILE 65 Cb -0.08 -0.70 0.08 0.00 -1.06 0.00 0.00 42.46 40.71 1x44 s ILE 65 CO 0.28 -0.28 0.94 -0.22 -0.10 0.00 0.00 174.94 175.57 1x44 s LEU 66 N 2.27 4.60 -0.11 2.97 2.96 0.94 -2.74 118.68 129.58 1x44 s LEU 66 Ca 0.06 -1.17 -0.20 0.00 -0.22 0.00 0.00 54.13 52.60 1x44 s LEU 66 Cb -0.16 -2.40 -0.04 0.00 0.50 0.00 0.00 46.19 44.09 1x44 s LEU 66 CO -0.15 -1.36 0.55 -0.51 -1.32 0.00 0.00 176.35 173.57 1x44 s ILE 67 N 3.72 5.14 -0.31 6.68 -1.16 -1.13 -1.80 121.20 132.34 1x44 s ILE 67 Ca 0.22 1.12 0.03 0.00 -0.51 0.00 0.00 60.65 61.50 1x44 s ILE 67 Cb -0.17 -3.89 0.09 0.00 0.61 0.00 0.00 42.46 39.10 1x44 s ILE 67 CO 0.07 0.29 0.01 -0.63 -2.81 0.00 0.00 174.94 171.88 1x44 s ILE 68 N 0.73 2.08 0.05 2.00 1.01 0.72 -2.07 121.20 125.73 1x44 s ILE 68 Ca 0.30 -2.03 -0.31 0.00 0.00 0.00 0.00 60.65 58.61 1x44 s ILE 68 Cb -0.16 -2.45 -0.05 0.00 0.01 0.00 0.00 42.46 39.81 1x44 s ILE 68 CO 0.13 -0.45 1.21 -1.61 0.00 0.00 0.00 174.94 174.22 1x44 s GLU 69 N 1.04 4.42 -0.31 2.79 0.41 -1.23 -2.19 118.70 123.62 1x44 s GLU 69 Ca 0.05 1.78 -0.06 0.00 -0.41 0.00 0.00 54.97 56.33 1x44 s GLU 69 Cb -0.19 -3.37 0.01 0.00 -1.78 0.00 0.00 34.13 28.80 1x44 s GLU 69 CO -0.09 -0.29 0.37 0.41 -0.49 0.00 0.00 175.26 175.17 1x44 n GLY 70 N 3.26 -0.98 3.59 -1.39 0.00 -1.21 -4.93 105.19 103.52 1x44 n GLY 70 Ca 0.09 0.51 -0.43 0.00 0.00 0.00 0.00 46.02 46.20 1x44 n GLY 70 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1x44 s ALA 71 N -2.30 3.22 0.31 4.61 0.00 -0.63 -4.73 121.76 122.24 1x44 s ALA 71 Ca 0.09 -0.59 0.07 0.00 0.00 0.00 0.00 51.96 51.54 1x44 s ALA 71 Cb -0.03 -3.75 -0.03 0.00 0.00 0.00 0.00 23.12 19.31 1x44 s ALA 71 CO 0.44 -2.09 0.29 0.95 0.00 0.00 0.00 175.76 175.35 1x44 s THR 72 N 4.05 3.93 0.37 0.00 -4.23 -1.26 -0.74 115.64 117.76 1x44 s THR 72 Ca 0.42 -1.31 0.20 0.00 -1.18 0.00 0.00 61.69 59.82 1x44 s THR 72 Cb -0.09 -3.31 0.35 0.00 1.34 0.00 0.00 72.50 70.80 1x44 s THR 72 CO 0.28 -0.23 1.58 0.11 -0.54 0.00 0.00 174.62 175.82 1x44 h LYS 73 N 1.26 0.00 -0.59 3.99 6.56 -1.95 1.33 116.57 127.17 1x44 h LYS 73 Ca -0.46 -0.00 -0.07 0.00 -1.06 0.00 0.00 60.65 59.05 1x44 h LYS 73 Cb 1.25 -0.00 -0.02 0.00 -0.57 0.00 0.00 32.23 32.89 1x44 h LYS 73 CO 0.58 0.00 0.08 0.00 -2.06 0.00 0.00 179.45 178.06 1x44 h ALA 74 N 2.00 0.78 -0.56 3.86 0.00 -1.97 -2.64 119.26 120.73 1x44 h ALA 74 Ca 0.83 -0.26 0.12 0.00 0.00 0.00 0.00 54.91 55.60 1x44 h ALA 74 Cb 2.17 -0.22 -0.03 0.00 0.00 0.00 0.00 17.79 19.71 1x44 h ALA 74 CO -0.78 0.55 0.38 -0.44 0.00 0.00 0.00 179.25 178.96 1x44 h ASP 75 N 0.89 0.22 -0.53 0.00 5.19 0.14 -3.37 116.42 118.95 1x44 h ASP 75 Ca 0.18 0.01 -0.12 0.00 -0.62 0.00 0.00 57.03 56.47 1x44 h ASP 75 Cb 0.44 -0.04 -0.02 0.00 0.18 0.00 0.00 39.33 39.89 1x44 h ASP 75 CO 0.01 0.12 0.32 0.00 -3.12 0.00 0.00 179.24 176.58 1x44 s ALA 76 N -5.24 1.07 0.24 3.45 0.00 -1.00 -4.85 121.76 115.42 1x44 s ALA 76 Ca -0.07 -1.03 -0.08 0.00 0.00 0.00 0.00 51.96 50.79 1x44 s ALA 76 Cb 0.20 -4.56 -0.02 0.00 0.00 0.00 0.00 23.12 18.74 1x44 s ALA 76 CO 0.74 -5.48 0.35 0.00 0.00 0.00 0.00 175.76 171.37 1x44 s ALA 77 N 13.04 0.36 -0.71 0.00 0.00 -1.17 -4.88 121.76 128.40 1x44 s ALA 77 Ca 0.84 -1.23 -0.27 0.00 0.00 0.00 0.00 51.96 51.31 1x44 s ALA 77 Cb -0.11 1.20 0.02 0.00 0.00 0.00 0.00 23.12 24.22 1x44 s ALA 77 CO 0.05 -0.75 1.44 -2.00 0.00 0.00 0.00 175.76 174.50 1x44 s GLU 78 N -4.00 3.04 -0.39 0.00 2.12 -1.26 -3.05 118.70 115.17 1x44 s GLU 78 Ca 0.29 -0.02 -0.24 0.00 0.36 0.00 0.00 54.97 55.36 1x44 s GLU 78 Cb 0.02 -4.24 0.01 0.00 0.26 0.00 0.00 34.13 30.18 1x44 s GLU 78 CO 0.11 -2.31 0.83 0.71 -0.54 0.00 0.00 175.26 174.06 1x44 s TYR 79 N 6.63 3.06 -0.07 5.30 1.51 -1.14 -0.56 117.35 132.08 1x44 s TYR 79 Ca 0.44 0.52 0.04 0.00 -1.01 0.00 0.00 57.07 57.05 1x44 s TYR 79 Cb -0.09 -3.55 -0.02 0.00 -0.11 0.00 0.00 41.96 38.19 1x44 s TYR 79 CO 0.16 -0.83 -0.19 -1.12 -1.11 0.00 0.00 175.55 172.46 1x44 s SER 80 N 1.94 3.58 0.21 2.29 0.01 0.21 -2.06 113.70 119.88 1x44 s SER 80 Ca 0.33 -0.37 0.04 0.00 1.31 0.00 0.00 55.95 57.27 1x44 s SER 80 Cb -0.12 -0.99 -0.03 0.00 0.21 0.00 0.00 66.02 65.09 1x44 s SER 80 CO 0.19 0.26 0.32 0.68 0.41 0.00 0.00 173.24 175.10 1x44 s VAL 81 N -0.26 5.18 -0.03 3.43 -7.23 -0.02 0.13 120.40 121.60 1x44 s VAL 81 Ca 0.00 -0.95 0.00 0.00 -1.81 0.00 0.00 61.98 59.23 1x44 s VAL 81 Cb -0.13 -3.77 0.03 0.00 0.56 0.00 0.00 36.38 33.07 1x44 s VAL 81 CO 0.03 -0.26 -0.00 -0.32 -0.31 0.00 0.00 175.10 174.23 1x44 s MET 82 N -3.74 0.38 0.41 4.82 1.75 0.91 -1.75 119.30 122.09 1x44 s MET 82 Ca 0.34 0.06 0.00 0.00 -1.25 0.00 0.00 55.69 54.84 1x44 s MET 82 Cb -0.09 -0.55 -0.00 0.00 2.84 0.00 0.00 34.83 37.02 1x44 s MET 82 CO 0.28 -0.14 0.01 0.25 -0.65 0.00 0.00 175.02 174.78 1x44 n THR 83 N 4.20 0.00 -0.21 10.11 -2.24 0.76 -0.16 114.28 126.73 1x44 n THR 83 Ca -0.25 -1.99 0.10 0.00 -2.27 0.00 0.00 64.05 59.64 1x44 n THR 83 Cb 0.50 0.43 0.39 0.00 -2.10 0.00 0.00 70.33 69.56 1x44 n THR 83 CO 0.00 0.00 0.00 0.71 -0.57 0.00 0.00 175.07 175.21 1x44 h THR 84 N 1.25 0.90 -0.51 4.28 1.35 -1.88 -3.28 112.91 115.02 1x44 h THR 84 Ca -0.34 -0.23 -0.29 0.00 -0.55 0.00 0.00 66.41 65.01 1x44 h THR 84 Cb 1.06 0.18 -0.29 0.00 -1.73 0.00 0.00 68.15 67.37 1x44 h THR 84 CO 0.56 0.12 -0.80 0.61 -0.25 0.00 0.00 175.52 175.76 1x44 n GLY 85 N -1.46 1.48 3.60 5.82 0.00 -1.12 -4.56 105.19 108.94 1x44 n GLY 85 Ca 0.14 -0.75 -0.04 0.00 0.00 0.00 0.00 46.02 45.38 1x44 n GLY 85 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1x44 s GLY 86 N -2.28 -0.33 -0.05 -0.02 0.00 -0.32 -3.94 107.32 100.38 1x44 s GLY 86 Ca 0.24 1.35 -0.22 0.00 0.00 0.00 0.00 44.72 46.09 1x44 s GLY 86 CO -0.03 0.43 0.49 -0.86 0.00 0.00 0.00 173.10 173.13 1x44 s GLN 87 N -2.49 0.83 0.12 2.90 0.00 -1.26 -0.17 119.66 119.58 1x44 s GLN 87 Ca 0.10 0.08 0.01 0.00 -0.00 0.00 0.00 55.36 55.55 1x44 s GLN 87 Cb 0.00 0.38 -0.04 0.00 0.00 0.00 0.00 33.01 33.35 1x44 s GLN 87 CO -0.05 -0.24 -0.03 0.45 0.00 0.00 0.00 175.29 175.43 1x44 s SER 88 N -1.13 1.00 -0.05 12.60 0.15 -0.71 -4.90 113.70 120.66 1x44 s SER 88 Ca -0.11 -1.08 -0.13 0.00 0.70 0.00 0.00 55.95 55.32 1x44 s SER 88 Cb -0.03 0.14 0.03 0.00 -1.71 0.00 0.00 66.02 64.44 1x44 s SER 88 CO 0.06 -0.54 0.31 -0.94 1.20 0.00 0.00 173.24 173.34 1x44 s SER 89 N -3.07 -0.24 0.27 5.45 1.04 -1.26 -0.84 113.70 115.05 1x44 s SER 89 Ca 0.16 0.29 -0.02 0.00 0.48 0.00 0.00 55.95 56.86 1x44 s SER 89 Cb 0.06 0.44 -0.02 0.00 0.10 0.00 0.00 66.02 66.60 1x44 s SER 89 CO -0.02 -0.33 0.32 0.00 0.98 0.00 0.00 173.24 174.19 1x44 s ALA 90 N -0.79 0.88 -0.20 5.32 0.00 -0.87 -4.50 121.76 121.60 1x44 s ALA 90 Ca -0.09 -1.54 0.00 0.00 0.00 0.00 0.00 51.96 50.33 1x44 s ALA 90 Cb -0.04 1.28 0.05 0.00 0.00 0.00 0.00 23.12 24.40 1x44 s ALA 90 CO 0.03 -0.71 -0.06 0.15 0.00 0.00 0.00 175.76 175.16 1x44 s LYS 91 N -3.72 1.62 -0.23 0.00 1.02 -1.26 -2.90 119.74 114.28 1x44 s LYS 91 Ca 0.34 -0.74 -0.09 0.00 0.02 0.00 0.00 55.97 55.50 1x44 s LYS 91 Cb 0.03 -2.29 -0.04 0.00 -0.52 0.00 0.00 37.83 35.00 1x44 s LYS 91 CO 0.16 -0.49 0.10 -1.17 -0.92 0.00 0.00 175.35 173.04 1x44 s LEU 92 N 1.51 3.81 -0.12 3.17 2.96 -1.17 -2.96 118.68 125.88 1x44 s LEU 92 Ca -0.02 -0.00 -0.00 0.00 -0.22 0.00 0.00 54.13 53.89 1x44 s LEU 92 Cb -0.17 -2.01 -0.02 0.00 0.50 0.00 0.00 46.19 44.50 1x44 s LEU 92 CO -0.07 0.06 -0.10 -0.55 -1.32 0.00 0.00 176.35 174.37 1x44 s SER 93 N 1.05 4.28 -0.19 3.68 0.15 -0.96 -3.03 113.70 118.67 1x44 s SER 93 Ca 0.05 -0.23 -0.04 0.00 0.70 0.00 0.00 55.95 56.44 1x44 s SER 93 Cb -0.14 -1.52 -0.02 0.00 -1.71 0.00 0.00 66.02 62.64 1x44 s SER 93 CO 0.04 0.21 -0.04 -0.69 1.20 0.00 0.00 173.24 173.95 1x44 s VAL 94 N 0.10 3.55 0.35 4.45 1.01 -1.26 -1.72 120.40 126.88 1x44 s VAL 94 Ca -0.04 -0.45 0.07 0.00 0.00 0.00 0.00 61.98 61.56 1x44 s VAL 94 Cb -0.14 -2.59 -0.07 0.00 0.00 0.00 0.00 36.38 33.58 1x44 s VAL 94 CO 0.04 0.45 -0.03 -1.81 0.00 0.00 0.00 175.10 173.75 1x44 s ASP 95 N 1.04 3.34 -0.41 3.32 1.01 -0.68 -4.82 116.67 119.46 1x44 s ASP 95 Ca 0.01 -1.28 -0.14 0.00 0.71 0.00 0.00 52.55 51.85 1x44 s ASP 95 Cb -0.15 -0.28 0.03 0.00 1.01 0.00 0.00 42.92 43.53 1x44 s ASP 95 CO 0.00 -0.38 0.29 -0.76 0.21 0.00 0.00 175.17 174.53 1x44 s LEU 96 N -3.58 5.08 0.32 1.23 1.43 -1.26 -0.29 118.68 121.61 1x44 s LEU 96 Ca 0.33 -1.01 -0.29 0.00 -1.03 0.00 0.00 54.13 52.14 1x44 s LEU 96 Cb 0.06 -2.12 -0.10 0.00 0.03 0.00 0.00 46.19 44.06 1x44 s LEU 96 CO 0.16 -0.46 1.26 -0.75 0.23 0.00 0.00 176.35 176.78 1x44 s LYS 97 N 1.63 4.41 -0.30 1.70 2.47 -1.26 -5.00 119.74 123.39 1x44 s LYS 97 Ca 0.04 2.12 -0.16 0.00 -1.56 0.00 0.00 55.97 56.41 1x44 s LYS 97 Cb -0.20 -3.08 0.16 0.00 -1.46 0.00 0.00 37.83 33.25 1x44 s LYS 97 CO 0.08 -0.11 1.02 0.45 0.16 0.00 0.00 175.35 176.96 1x44 s SER 98 N -0.58 -0.48 0.00 1.43 0.15 -1.26 -5.06 113.70 107.89 1x44 s SER 98 Ca 0.48 0.71 0.00 0.00 0.70 0.00 0.00 55.95 57.84 1x44 s SER 98 Cb -0.38 1.43 0.00 0.00 -1.71 0.00 0.00 66.02 65.36 1x44 s SER 98 CO 0.50 -0.10 0.00 0.61 1.20 0.00 0.00 173.24 175.45 1x44 n GLY 99 N 4.40 5.54 0.00 9.45 0.00 -1.26 -5.00 105.19 118.32 1x44 n GLY 99 Ca -0.13 -1.45 0.06 0.00 0.00 0.00 0.00 46.02 44.50 1x44 n GLY 99 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1x44 n PRO 100 N 0.00 0.48 -3.38 1.61 -0.04 -1.26 -4.59 135.00 127.82 1x44 n PRO 100 Ca 0.00 0.00 -0.42 0.00 -0.04 0.00 0.00 63.50 63.04 1x44 n PRO 100 Cb 0.00 -1.36 -0.09 0.00 -0.04 0.00 0.00 33.50 32.01 1x44 n PRO 100 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 1x44 s SER 101 N -1.86 6.17 0.15 3.54 0.15 -1.26 -5.07 113.70 115.52 1x44 s SER 101 Ca 0.17 -0.60 0.04 0.00 0.70 0.00 0.00 55.95 56.26 1x44 s SER 101 Cb 0.08 -2.20 -0.04 0.00 -1.71 0.00 0.00 66.02 62.15 1x44 s SER 101 CO 0.13 -0.48 0.17 -0.55 1.20 0.00 0.00 173.24 173.71 1x44 s SER 102 N 1.76 5.73 0.00 5.45 0.15 -1.26 -5.06 113.70 120.47 1x44 s SER 102 Ca 0.10 -0.04 0.00 0.00 0.70 0.00 0.00 55.95 56.71 1x44 s SER 102 Cb -0.17 -1.56 0.00 0.00 -1.71 0.00 0.00 66.02 62.57 1x44 s SER 102 CO 0.12 0.08 0.00 0.61 1.20 0.00 0.00 173.24 175.25